(E)-2-tert-Butylvinylboronic Acid - CAS 86595-37-1

Catalog:	BB037993
Product Name:	(E)-2-tert-Butylvinylboronic Acid
CAS:	86595-37-1
Synonyms:	[(E)-3,3-dimethylbut-1-enyl]boronic acid; [(E)-3,3-dimethylbut-1-enyl]boronic acid

Technical Data

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Computed Properties

IUPAC Name:	[(E)-3,3-dimethylbut-1-enyl]boronic acid
Description:	(E)-2-tert-Butylvinylboronic Acid (CAS# 86595-37-1) is a useful research chemical.
Molecular Weight:	127.98
Molecular Formula:	C6H13O2B
Canonical SMILES:	B(C=CC(C)(C)C)(O)O
InChI:	InChI=1S/C6H13BO2/c1-6(2,3)4-5-7(8)9/h4-5,8-9H,1-3H3/b5-4+
InChI Key:	CTIWKIMYFQSVBZ-SNAWJCMRSA-N
Boiling Point:	212.4 °C at 760 mmHg
Density:	0.926 g/cm³
MDL:	MFCD01074624
LogP:	0.60070

Publication Number	Title	Priority Date
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WO-2021030556-A1	Modulators of cystic fibrosis transmembrane conductance regulator	20190814
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US-2020239437-A1	Substituted indole compounds useful as inhibitors of tlr7/8/9	20170804

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	102
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	128.1008598
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	128.1008598
Rotatable Bond Count:	2
Topological Polar Surface Area:	40.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0